1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea

C23H23N3O3S2 — CID 1141662

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1141662) has the molecular formula C23H23N3O3S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
• PubChem CID: 1141662
• Molecular Formula: C23H23N3O3S2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.12
• IUPAC Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1
• InChI: InChI=1S/C23H23N3O3S2/c1-2-28-18-7-8-21-16(12-18)11-17(22(27)25-21)14-26(15-20-6-4-10-31-20)23(30)24-13-19-5-3-9-29-19/h3-12H,2,13-15H2,1H3,(H,24,30)(H,25,27)
• InChIKey: KSNDHDDYHAYYPB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?

The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea (CID 1141662) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea.

What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?

The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1.

What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?

The InChIKey is KSNDHDDYHAYYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S2/c1-2-28-18-7-8-21-16(12-18)11-17(22(27)25-21)14-26(15-20-6-4-10-31-20)23(30)24-13-19-5-3-9-29-19/h3-12H,2,13-15H2,1H3,(H,24,30)(H,25,27).

What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea?

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 453.59 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1141662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).